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AURORAFEINCHEMIE-ZINC01569171

 MMsINC code: MMs00448553
Type: Neutral
Formula: C8H4ClNO3
SMILES:   Clc1cc2NC(OC(=O)c2cc1)=O
InChI:   InChI=1/C8H4ClNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.577 g/mol  logS: -3.228  SlogP: 2.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00633851  Sterimol/B1: 2.18562  Sterimol/B2: 2.19364  Sterimol/B3: 3.7751
  Sterimol/B4: 4.58753  Sterimol/L: 11.0898 
 
 Surface and Volume Properties
  Accessible surface: 336.377  Positive charged surface: 130.917  Negative charged surface: 205.46  Volume: 151
  Hydrophobic surface: 189.724  Hydrophilic surface: 146.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.